(5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne

C9H11Cl — CID 19748542

IUPAC(5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne
SMILESC=C(C)C#C/C=C(\C)CCl
InChIInChI=1S/C9H11Cl/c1-8(2)5-4-6-9(3)7-10/h6H,1,7H2,2-3H3/b9-6+
InChIKeyMSOSVWQUFGKGCV-RMKNXTFCSA-N
MW154.64 g/mol
LogP2.75
Rot. Bonds1

About (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne

(5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne (PubChem CID 19748542) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne.

Molecular Properties

Compound Name(5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne
PubChem CID19748542
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name(5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne
SMILESC=C(C)C#C/C=C(\C)CCl
InChIInChI=1S/C9H11Cl/c1-8(2)5-4-6-9(3)7-10/h6H,1,7H2,2-3H3/b9-6+
InChIKeyMSOSVWQUFGKGCV-RMKNXTFCSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne?
The IUPAC name of (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne (CID 19748542) is (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne.
What is the SMILES notation for (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne?
The canonical SMILES for (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne is C=C(C)C#C/C=C(\C)CCl.
What is the InChIKey of (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne?
The InChIKey is MSOSVWQUFGKGCV-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H11Cl/c1-8(2)5-4-6-9(3)7-10/h6H,1,7H2,2-3H3/b9-6+.
What are the key properties of (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne?
(5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne has a molecular weight of 154.64 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-chloro-2,6-dimethylhepta-1,5-dien-3-yne is sourced from PubChem (CID 19748542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).